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BDBM280115 US10028961, Compound 268

SMILES: C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(n1)-c1nccc(n1)C(F)(F)F)C1CC1

InChI Key: InChIKey=DDVPWDBXRXZEBC-NXEZZACHSA-N

Data: 5 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 280115   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
IDH1 R132H


(Homo sapiens (human))
BDBM280115
PNG
(US10028961, Compound 268)
Show SMILES C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(n1)-c1nccc(n1)C(F)(F)F)C1CC1
Show InChI InChI=1S/C18H22F3N7/c1-9(11-3-4-11)23-16-26-15(14-22-8-7-13(25-14)18(19,20)21)27-17(28-16)24-10(2)12-5-6-12/h7-12H,3-6H2,1-2H3,(H2,23,24,26,27,28)/t9-,10-/m1/s1
GoogleScholar
AffyNet 
UniChem
n/an/a>1.00E+3n/an/an/an/an/an/a



Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50 final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
idh2 r140q 16 hr nadph/ nadp


()
BDBM280115
PNG
(US10028961, Compound 268)
Show SMILES C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(n1)-c1nccc(n1)C(F)(F)F)C1CC1
Show InChI InChI=1S/C18H22F3N7/c1-9(11-3-4-11)23-16-26-15(14-22-8-7-13(25-14)18(19,20)21)27-17(28-16)24-10(2)12-5-6-12/h7-12H,3-6H2,1-2H3,(H2,23,24,26,27,28)/t9-,10-/m1/s1
GoogleScholar
AffyNet 
UniChem
n/an/a 75n/an/an/an/an/an/a



Agios Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds are assayed for IDH2 R140Q inhibitory activity through a cofactor depletion assay. Compounds are preincubated with enzyme and cofactor, the...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH2(R140Q)


(Homo sapiens (Human))
BDBM280115
PNG
(US10028961, Compound 268)
Show SMILES C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(n1)-c1nccc(n1)C(F)(F)F)C1CC1
Show InChI InChI=1S/C18H22F3N7/c1-9(11-3-4-11)23-16-26-15(14-22-8-7-13(25-14)18(19,20)21)27-17(28-16)24-10(2)12-5-6-12/h7-12H,3-6H2,1-2H3,(H2,23,24,26,27,28)/t9-,10-/m1/s1
GoogleScholar
AffyNet 
UniChem
n/an/a 75n/an/an/an/an/an/a



Agios Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds are assayed for IDH2 R140Q inhibitory activity through a cofactor depletion assay. Compounds are preincubated with enzyme, then the reactio...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM280115
PNG
(US10028961, Compound 268)
Show SMILES C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(n1)-c1nccc(n1)C(F)(F)F)C1CC1
Show InChI InChI=1S/C18H22F3N7/c1-9(11-3-4-11)23-16-26-15(14-22-8-7-13(25-14)18(19,20)21)27-17(28-16)24-10(2)12-5-6-12/h7-12H,3-6H2,1-2H3,(H2,23,24,26,27,28)/t9-,10-/m1/s1
GoogleScholar
AffyNet 
UniChem
n/an/a<50n/an/an/an/an/an/a



Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM280115
PNG
(US10028961, Compound 268)
Show SMILES C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(n1)-c1nccc(n1)C(F)(F)F)C1CC1
Show InChI InChI=1S/C18H22F3N7/c1-9(11-3-4-11)23-16-26-15(14-22-8-7-13(25-14)18(19,20)21)27-17(28-16)24-10(2)12-5-6-12/h7-12H,3-6H2,1-2H3,(H2,23,24,26,27,28)/t9-,10-/m1/s1
GoogleScholar
AffyNet 
UniChem
n/an/a 550n/an/an/an/an/an/a



Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair